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NCID-ZINC01602785

MMsINC code: MMs02255558

Type: Ionized
Formula: C₉H₁₄NO+

SMILES:

O(C(C[NH3+])c1ccccc1)C

InChI:

InChI=1/C9H13NO/c1-11-9(7-10)8-5-3-2-4-6-8/h2-6,9H,7,10H2,1H3/p+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9376 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 152.217 g/mol	logS: -1.16805	SlogP: 0.7115	Reactive groups: 0

Topological Properties
Globularity: 0.224656	Sterimol/B1: 2.28234	Sterimol/B2: 3.22419	Sterimol/B3: 4.10061
Sterimol/B4: 6.0059	Sterimol/L: 10.915

Surface and Volume Properties
Accessible surface: 366.207	Positive charged surface: 288.564	Negative charged surface: 77.6436	Volume: 168.625
Hydrophobic surface: 288.573	Hydrophilic surface: 77.634

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02255557
NCID-ZINC01602785